Combinatorial Chemistry & High Throughput Screening

Rathnam Chaguturu 
iDDPartners, 3 Edith Court
Princeton Junction
NJ 08550


A feature and algorithm selection method for improving the prediction of protein structural class

(E-pub Abstract Ahead of Print)

Author(s): Qianwu Ni, Lei Chen.


Correct prediction of protein structural class is beneficial to investigation on protein functions, regulations and interactions. In recent years, several computational methods have been proposed in this regard. In this study, a feature and algorithm selection method was presented for improving the accuracy of protein structural class prediction. The amino acid compositions and physiochemical features were adopted to represent features and thirty-eight machine learning algorithms collected in Weka were employed. All features were first analyzed by a feature selection method, minimum redundancy maximum relevance (mRMR), producing a feature list. Then, several feature sets were constructed by adding features in the list one by one. For each feature set, thirty-eight algorithms were executed on a dataset, in which proteins were represented by features in the set. The predicted classes yielded by these algorithms and true class of each protein were collected to construct a dataset, which were analyzed by mRMR method, yielding an algorithm list. From the algorithm list, the algorithm was taken one by one to build an ensemble prediction model. Finally, we selected the ensemble prediction model with the best performance as the optimal ensemble prediction model. Experimental results indicate that the constructed model is much superior to models using single algorithm and other models that only adopt feature selection procedure or algorithm selection procedure.

Keywords: protein structural class prediction, minimum redundancy maximum relevance, feature selection, algorithm selection, ensemble classifier

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Article Details

Year: 2017
(E-pub Abstract Ahead of Print)
DOI: 10.2174/1386207320666170314103147
Price: $95